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{
"id": "mp-753143",
"created_at": "2022-09-04T14:42:07.534389Z",
"structure_string": "Li16 Ni4 O4 F16\n1.0\n-0.000132 -2.059069 -2.058990\n0.000358 8.234958 -8.234637\n10.393035 -2.058015 4.117590\nLi Ni O F\n16 4 4 16\ndirect\n0.600743 0.200557 0.201476 Li\n0.600872 0.450656 0.201740 Li\n0.600738 0.700559 0.201472 Li\n0.600874 0.950669 0.201752 Li\n0.399136 0.299328 0.798247 Li\n0.399285 0.549438 0.798527 Li\n0.399139 0.799349 0.798256 Li\n0.399285 0.049441 0.798526 Li\n0.201662 0.151214 0.403232 Li\n0.201659 0.401198 0.403226 Li\n0.201661 0.651213 0.403228 Li\n0.201663 0.901216 0.403235 Li\n0.798353 0.348780 0.596763 Li\n0.798360 0.598790 0.596771 Li\n0.798360 0.848798 0.596773 Li\n0.798357 0.098790 0.596771 Li\n0.000097 0.499926 0.999980 Ni\n0.999904 0.750062 0.999996 Ni\n0.000100 0.999876 0.000018 Ni\n0.999586 0.250143 0.000027 Ni\n0.499982 0.124999 0.000000 O\n0.500038 0.375020 0.000019 O\n0.499989 0.625003 0.999994 O\n0.500022 0.874982 0.999990 O\n0.104338 0.078094 0.208671 F\n0.104357 0.328437 0.208711 F\n0.104329 0.578145 0.208698 F\n0.104335 0.828404 0.208712 F\n0.895691 0.421618 0.791310 F\n0.895664 0.671830 0.791271 F\n0.895661 0.921583 0.791316 F\n0.895658 0.171889 0.791303 F\n0.700973 0.275645 0.401723 F\n0.700933 0.525718 0.401777 F\n0.700961 0.775602 0.401682 F\n0.700929 0.025672 0.401754 F\n0.299065 0.224396 0.598303 F\n0.299104 0.474329 0.598257 F\n0.299056 0.724349 0.598281 F\n0.299078 0.974281 0.598212 F\n",
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"elements": [
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"density": 3.3630700767530364,
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"volume": 352.4444928502831,
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"formula_full": "Li16 Ni4 O4 F16",
"formula_reduced": "Li4NiOF4",
"formula_anonymous": "ABC4D4",
"energy": -213.48876034,
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"total_magnetization": 6e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.264000Z",
"spacegroup": 139
},
{
"id": "mp-753144",
"created_at": "2022-09-04T14:40:18.742297Z",
"structure_string": "Li2 Mn4 O4 F6\n1.0\n0.000017 5.467547 0.000003\n-5.123866 2.733757 0.108382\n-2.662473 -0.000005 6.631101\nLi Mn O F\n2 4 4 6\ndirect\n0.000009 0.999975 0.500010 Li\n0.000018 0.999975 0.000010 Li\n0.392592 0.231241 0.798069 Mn\n0.376151 0.231278 0.298057 Mn\n0.623820 0.768755 0.701945 Mn\n0.607406 0.768791 0.201928 Mn\n0.708935 0.841089 0.937476 O\n0.449993 0.841114 0.437467 O\n0.549987 0.158913 0.562508 O\n0.291060 0.158938 0.062496 O\n0.180059 0.999934 0.749999 F\n0.819979 0.999995 0.250028 F\n0.062652 0.602497 0.662458 F\n0.665299 0.397338 0.837523 F\n0.334722 0.602663 0.162480 F\n0.937319 0.397505 0.337547 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.7108668664088458,
"density_atomic": 0.08686552926363922,
"volume": 184.19274176571895,
"volume_molar": 6.932716361771815,
"formula_full": "Li2 Mn4 O4 F6",
"formula_reduced": "LiMn2O2F3",
"formula_anonymous": "AB2C2D3",
"energy": -112.40080292,
"energy_per_atom": -7.0250501825,
"energy_above_hull": null,
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"energy_uncorrected": -100.20880292,
"band_gap": 1.0411,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.173000Z",
"spacegroup": 15
},
{
"id": "mp-753145",
"created_at": "2022-09-04T14:43:58.065983Z",
"structure_string": "Fe6 O6 F6\n1.0\n3.080525 0.000000 0.000000\n0.000000 4.778328 0.000000\n0.000000 0.190483 14.333970\nFe O F\n6 6 6\ndirect\n0.000000 0.990842 0.999297 Fe\n0.000000 0.994027 0.332606 Fe\n0.000000 0.976975 0.666630 Fe\n0.500000 0.421675 0.165445 Fe\n0.500000 0.562197 0.499568 Fe\n0.500000 0.557715 0.834718 Fe\n0.500000 0.826063 0.599560 O\n0.500000 0.800482 0.939320 O\n0.000000 0.710325 0.768347 O\n0.000000 0.701796 0.429123 O\n0.000000 0.282440 0.238229 O\n0.500000 0.176419 0.063778 O\n0.500000 0.795675 0.268043 F\n0.000000 0.671751 0.109717 F\n0.000000 0.323112 0.562756 F\n0.000000 0.307169 0.893127 F\n0.500000 0.189226 0.401342 F\n0.500000 0.212112 0.728398 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O",
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],
"chemical_system": "F-Fe-O",
"density": 4.2896680702464405,
"density_atomic": 0.08531105612655387,
"volume": 210.99258193800895,
"volume_molar": 7.0590390430362415,
"formula_full": "Fe6 O6 F6",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -128.57024655,
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"energy_uncorrected": -108.14024655,
"band_gap": 0.7429999999999999,
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"is_magnetic": true,
"total_magnetization": 30.0057474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.467000Z",
"spacegroup": 6
},
{
"id": "mp-753146",
"created_at": "2022-09-04T14:43:05.866552Z",
"structure_string": "Li8 Mn6 O12 F2\n1.0\n0.000020 0.000023 4.448432\n-8.200067 -2.106713 2.224167\n4.060325 -6.162435 -2.224238\nLi Mn O F\n8 6 12 2\ndirect\n0.570062 0.148015 0.288184 Li\n0.070124 0.647966 0.788185 Li\n0.858491 0.709144 0.426101 Li\n0.358515 0.209176 0.926102 Li\n0.144648 0.279000 0.568345 Li\n0.644626 0.778983 0.068377 Li\n0.783824 0.078148 0.645851 Li\n0.283893 0.578150 0.145892 Li\n0.714439 0.428590 0.857111 Mn\n0.001396 0.996139 0.999021 Mn\n0.427150 0.861022 0.715262 Mn\n0.214221 0.928548 0.357130 Mn\n0.501394 0.496206 0.499108 Mn\n0.927113 0.360931 0.215155 Mn\n0.645237 0.298399 0.588739 O\n0.145222 0.798331 0.088790 O\n0.283358 0.058833 0.625511 O\n0.783477 0.558752 0.125532 O\n0.070181 0.129788 0.270253 O\n0.570207 0.629840 0.770268 O\n0.358340 0.727344 0.444063 O\n0.858405 0.227289 0.944044 O\n0.493958 0.991790 0.979828 O\n0.993958 0.491742 0.479791 O\n0.934505 0.865342 0.734460 O\n0.434487 0.365421 0.234508 O\n0.714323 0.928558 0.357197 F\n0.214443 0.428552 0.857195 F\n",
"nsites": 28,
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"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.886270832459176,
"density_atomic": 0.10652802610478518,
"volume": 262.8416297928781,
"volume_molar": 5.653104615001863,
"formula_full": "Li8 Mn6 O12 F2",
"formula_reduced": "Li4Mn3O6F",
"formula_anonymous": "AB3C4D6",
"energy": -196.7111523,
"energy_per_atom": -7.0253982964285715,
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"total_magnetization": 1.5e-06,
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"updated_at": "2021-11-28T01:35:57.320000Z",
"spacegroup": 12
},
{
"id": "mp-753147",
"created_at": "2022-09-04T14:42:04.677971Z",
"structure_string": "Li2 V2 P6 O18\n1.0\n6.686339 0.000000 0.000000\n0.118569 6.813731 0.000000\n0.397442 1.350838 7.344998\nLi V P O\n2 2 6 18\ndirect\n0.149361 0.566625 0.202447 Li\n0.850639 0.433375 0.797553 Li\n0.159289 0.078180 0.142491 V\n0.840711 0.921820 0.857509 V\n0.152440 0.212244 0.554000 P\n0.327453 0.871746 0.780039 P\n0.360351 0.424793 0.804471 P\n0.639649 0.575207 0.195529 P\n0.672547 0.128254 0.219961 P\n0.847560 0.787756 0.446000 P\n0.038268 0.790774 0.327156 O\n0.139065 0.274031 0.350894 O\n0.160531 0.895206 0.923044 O\n0.192816 0.352229 0.943619 O\n0.255040 0.994236 0.587152 O\n0.319838 0.348438 0.615402 O\n0.317726 0.657580 0.727441 O\n0.426926 0.613246 0.154271 O\n0.468237 0.064754 0.189344 O\n0.531763 0.935246 0.810656 O\n0.573074 0.386754 0.845729 O\n0.682274 0.342420 0.272559 O\n0.680162 0.651562 0.384598 O\n0.744960 0.005764 0.412848 O\n0.807184 0.647771 0.056381 O\n0.839469 0.104794 0.076956 O\n0.860935 0.725969 0.649106 O\n0.961732 0.209226 0.672844 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.9257629568238293,
"density_atomic": 0.08367447068541985,
"volume": 334.63014191351147,
"volume_molar": 7.197106489792649,
"formula_full": "Li2 V2 P6 O18",
"formula_reduced": "LiV(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -216.7102338,
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"updated_at": "2021-11-28T01:35:42.608000Z",
"spacegroup": 2
},
{
"id": "mp-753148",
"created_at": "2022-09-04T14:43:17.079737Z",
"structure_string": "Li2 Cu7 F16\n1.0\n6.379011 0.000000 0.000000\n-3.138232 5.565540 0.000000\n-3.065721 -1.807078 8.145737\nLi Cu F\n2 7 16\ndirect\n0.302152 0.639460 0.989723 Li\n0.697848 0.360540 0.010277 Li\n0.752679 0.236300 0.657740 Cu\n0.419732 0.523456 0.660556 Cu\n0.870905 0.104501 0.342790 Cu\n0.000000 0.000000 0.000000 Cu\n0.129095 0.895499 0.657210 Cu\n0.580268 0.476544 0.339444 Cu\n0.247321 0.763700 0.342260 Cu\n0.171035 0.588427 0.750339 F\n0.553626 0.177282 0.419000 F\n0.658697 0.658467 0.887744 F\n0.891176 0.246240 0.887626 F\n0.244486 0.380188 0.419954 F\n0.956927 0.136800 0.581561 F\n0.792550 0.008641 0.115570 F\n0.461896 0.231579 0.705642 F\n0.538104 0.768421 0.294358 F\n0.207450 0.991359 0.884430 F\n0.043073 0.863200 0.418439 F\n0.755514 0.619812 0.580046 F\n0.108824 0.753760 0.112374 F\n0.341303 0.341533 0.112256 F\n0.446374 0.822718 0.581000 F\n0.828965 0.411573 0.249661 F\n",
"nsites": 25,
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"elements": [
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],
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"density": 4.379247895907507,
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"volume": 289.19517542158565,
"volume_molar": 6.966296214006725,
"formula_full": "Li2 Cu7 F16",
"formula_reduced": "Li2Cu7F16",
"formula_anonymous": "A2B7C16",
"energy": -111.76356193,
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"updated_at": "2021-11-28T01:36:18.705000Z",
"spacegroup": 2
},
{
"id": "mp-753149",
"created_at": "2022-09-04T14:43:03.344578Z",
"structure_string": "Li4 Mn4 P12 O36\n1.0\n0.000396 -0.000352 -6.191270\n4.995493 -8.651738 -0.000809\n-9.991359 -5.767845 2.064069\nLi Mn P O\n4 4 12 36\ndirect\n0.753603 0.500015 0.249983 Li\n0.502867 0.000001 0.500004 Li\n0.252952 0.500022 0.750007 Li\n0.003552 0.000010 0.000008 Li\n0.997735 0.999994 0.499957 Mn\n0.747894 0.499980 0.750017 Mn\n0.248523 0.499978 0.250020 Mn\n0.498386 0.999989 0.999998 Mn\n0.394396 0.281604 0.596308 P\n0.144347 0.781566 0.846356 P\n0.894417 0.281585 0.096334 P\n0.644306 0.781543 0.346304 P\n0.166580 0.262894 0.913018 P\n0.916447 0.762926 0.163000 P\n0.666546 0.262926 0.412996 P\n0.416446 0.762941 0.663023 P\n0.275703 0.955494 0.240635 P\n0.025743 0.455520 0.490629 P\n0.775689 0.955500 0.740680 P\n0.525733 0.455506 0.990678 P\n0.268318 0.398219 0.516513 O\n0.018232 0.898190 0.766596 O\n0.768311 0.398221 0.016552 O\n0.518275 0.898169 0.266528 O\n0.109697 0.284323 0.040417 O\n0.859654 0.784399 0.290423 O\n0.609708 0.284348 0.540400 O\n0.359661 0.784429 0.790433 O\n0.160398 0.817425 0.193013 O\n0.910489 0.317399 0.442999 O\n0.660432 0.817415 0.693038 O\n0.410544 0.317384 0.943041 O\n0.526579 0.349940 0.324031 O\n0.276534 0.849933 0.574018 O\n0.026584 0.349901 0.824053 O\n0.776548 0.849920 0.073984 O\n0.527296 0.649006 0.325573 O\n0.277219 0.149108 0.575585 O\n0.027305 0.649034 0.825627 O\n0.777261 0.149078 0.075624 O\n0.452001 0.500974 0.100425 O\n0.201957 0.001020 0.350357 O\n0.951982 0.501002 0.600361 O\n0.701959 0.001029 0.850401 O\n0.023063 0.545746 0.387198 O\n0.773019 0.045725 0.637233 O\n0.522944 0.545724 0.887222 O\n0.273073 0.045754 0.137237 O\n0.966007 0.339942 0.215719 O\n0.715690 0.839930 0.465688 O\n0.465914 0.339980 0.715706 O\n0.215856 0.839890 0.965739 O\n0.942922 0.614376 0.147079 O\n0.692906 0.114347 0.397056 O\n0.442840 0.614369 0.647119 O\n0.192991 0.114343 0.897054 O\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "Li-Mn-O-P",
"density": 2.7812606513243723,
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"volume": 713.576637401879,
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"formula_full": "Li4 Mn4 P12 O36",
"formula_reduced": "LiMn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -429.82042377,
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"updated_at": "2021-11-28T01:36:00.872000Z",
"spacegroup": 146
},
{
"id": "mp-753150",
"created_at": "2022-09-04T14:41:59.219388Z",
"structure_string": "Li3 Mn3 Co1 O8\n1.0\n5.179757 -2.932331 0.000000\n5.179757 2.932331 0.000000\n3.519725 0.000000 4.799999\nLi Mn Co O\n3 3 1 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.232419 0.232419 0.742123 O\n0.749587 0.749587 0.749587 O\n0.742123 0.232419 0.232419 O\n0.232419 0.742123 0.232419 O\n0.767581 0.257877 0.767581 O\n0.257877 0.767581 0.767581 O\n0.250413 0.250413 0.250413 O\n0.767581 0.767581 0.257877 O\n",
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"elements": [
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],
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"volume": 145.81208504871915,
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"formula_full": "Li3 Mn3 Co1 O8",
"formula_reduced": "Li3Mn3CoO8",
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"updated_at": "2021-11-28T01:35:32.805000Z",
"spacegroup": 166
},
{
"id": "mp-753151",
"created_at": "2022-09-04T14:47:11.303147Z",
"structure_string": "Li2 V2 Co2 O8\n1.0\n5.202898 0.003444 0.003944\n2.052836 4.780519 0.004296\n0.004926 0.003703 6.304511\nLi V Co O\n2 2 2 8\ndirect\n0.337178 0.337164 0.750036 Li\n0.662821 0.662836 0.249964 Li\n0.647098 0.647125 0.750261 V\n0.352903 0.352877 0.249739 V\n0.000000 0.000000 0.500001 Co\n0.000000 0.000000 0.000000 Co\n0.238519 0.238480 0.028537 O\n0.237966 0.237885 0.472089 O\n0.762033 0.762114 0.527913 O\n0.761480 0.761520 0.971463 O\n0.235642 0.724741 0.249278 O\n0.275165 0.764462 0.750743 O\n0.724835 0.235539 0.249257 O\n0.764359 0.275258 0.750722 O\n",
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"elements": [
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],
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{
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{
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{
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"structure_string": "Li2 Fe6 O12\n1.0\n-0.000643 5.147439 -0.000514\n-4.449886 -2.573187 -0.003607\n-1.477233 2.571880 10.132179\nLi Fe O\n2 6 12\ndirect\n0.498958 0.578060 0.246744 Li\n0.832276 0.078239 0.746246 Li\n0.004391 0.833736 0.493333 Fe\n0.006326 0.668677 0.993388 Fe\n0.330355 0.500158 0.509205 Fe\n0.337463 0.334442 0.991976 Fe\n0.669256 0.168623 0.493512 Fe\n0.660420 0.999527 0.009753 Fe\n0.909130 0.956591 0.102008 O\n0.597275 0.797117 0.600181 O\n0.399562 0.838307 0.400110 O\n0.734478 0.730897 0.897923 O\n0.287415 0.646653 0.102067 O\n0.946592 0.456872 0.602186 O\n0.705249 0.532771 0.399646 O\n0.039456 0.339393 0.900272 O\n0.600478 0.298155 0.099666 O\n0.256214 0.147450 0.602154 O\n0.099882 0.232205 0.397427 O\n0.426141 0.032786 0.899699 O\n",
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}